ethyl 2-amino-3-[(6-fluoro-2-pyridinyl)amino]-3-oxopropanoate

C10H12FN3O3 — CID 116813320

IUPACethyl 2-amino-3-[(6-fluoro-2-pyridinyl)amino]-3-oxopropanoate
SMILESCCOC(=O)C(N)C(=O)Nc1cccc(F)n1
InChIInChI=1S/C10H12FN3O3/c1-2-17-10(16)8(12)9(15)14-7-5-3-4-6(11)13-7/h3-5,8H,2,12H2,1H3,(H,13,14,15)
InChIKeyVAFCQFNMILMQFS-UHFFFAOYSA-N
MW241.22 g/mol
LogP0.05
Rot. Bonds4

About ethyl 2-amino-3-[(6-fluoro-2-pyridinyl)amino]-3-oxopropanoate

ethyl 2-amino-3-[(6-fluoro-2-pyridinyl)amino]-3-oxopropanoate (PubChem CID 116813320) has the molecular formula C10H12FN3O3 and a molecular weight of 241.22 g/mol. Its IUPAC name is ethyl 2-amino-3-[(6-fluoro-2-pyridinyl)amino]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 2-amino-3-[(6-fluoro-2-pyridinyl)amino]-3-oxopropanoate
PubChem CID116813320
Molecular FormulaC10H12FN3O3
Molecular Weight241.22 g/mol
Exact Mass241.09
IUPAC Nameethyl 2-amino-3-[(6-fluoro-2-pyridinyl)amino]-3-oxopropanoate
SMILESCCOC(=O)C(N)C(=O)Nc1cccc(F)n1
InChIInChI=1S/C10H12FN3O3/c1-2-17-10(16)8(12)9(15)14-7-5-3-4-6(11)13-7/h3-5,8H,2,12H2,1H3,(H,13,14,15)
InChIKeyVAFCQFNMILMQFS-UHFFFAOYSA-N
XLogP0.05
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.22
LogP ≤ 50.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-3-[(6-fluoro-2-pyridinyl)amino]-3-oxopropanoate?
The IUPAC name of ethyl 2-amino-3-[(6-fluoro-2-pyridinyl)amino]-3-oxopropanoate (CID 116813320) is ethyl 2-amino-3-[(6-fluoro-2-pyridinyl)amino]-3-oxopropanoate.
What is the SMILES notation for ethyl 2-amino-3-[(6-fluoro-2-pyridinyl)amino]-3-oxopropanoate?
The canonical SMILES for ethyl 2-amino-3-[(6-fluoro-2-pyridinyl)amino]-3-oxopropanoate is CCOC(=O)C(N)C(=O)Nc1cccc(F)n1.
What is the InChIKey of ethyl 2-amino-3-[(6-fluoro-2-pyridinyl)amino]-3-oxopropanoate?
The InChIKey is VAFCQFNMILMQFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12FN3O3/c1-2-17-10(16)8(12)9(15)14-7-5-3-4-6(11)13-7/h3-5,8H,2,12H2,1H3,(H,13,14,15).
What are the key properties of ethyl 2-amino-3-[(6-fluoro-2-pyridinyl)amino]-3-oxopropanoate?
ethyl 2-amino-3-[(6-fluoro-2-pyridinyl)amino]-3-oxopropanoate has a molecular weight of 241.22 g/mol, XLogP of 0.05, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-3-[(6-fluoro-2-pyridinyl)amino]-3-oxopropanoate is sourced from PubChem (CID 116813320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).